The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point. More...

#include <math/optimize/function.h>

Inheritance diagram for sc::Function:

Public Member Functions
Gradient Members
These are analogous to the routines that deal with values, but work with gradients instead.
virtual RefSCVector	gradient ()

int	gradient_needed () const

int	do_gradient (int)

virtual void	set_desired_gradient_accuracy (double)

virtual double	actual_gradient_accuracy () const

virtual double	desired_gradient_accuracy () const

AccResultRefSCVector &	gradient_result ()

Hessian Members
These are analogous to the routines that deal with values, but work with the hessian instead.
virtual RefSymmSCMatrix	hessian ()

int	hessian_needed () const

int	do_hessian (int)

virtual void	set_desired_hessian_accuracy (double)

virtual double	actual_hessian_accuracy () const

virtual double	desired_hessian_accuracy () const

AccResultRefSymmSCMatrix &	hessian_result ()

Members that check whether the desired accuracies were set to the default values.
virtual bool	desired_value_accuracy_set_to_default () const

virtual bool	desired_gradient_accuracy_set_to_default () const

virtual bool	desired_hessian_accuracy_set_to_default () const

virtual void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.

virtual RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)

Members that check the availability of values, gradients, and hessians.
virtual int	value_implemented () const

virtual int	gradient_implemented () const

virtual int	hessian_implemented () const

virtual void	set_x (const RefSCVector &)
	Set and retrieve the coordinate values.

RefSCVector	get_x () const

const RefSCVector &	get_x_no_copy () const

virtual Ref< NonlinearTransform >	change_coordinates ()
	An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...

virtual void	print (std::ostream &=ExEnv::out0()) const
	Print information about the object.

void	print_desired_accuracy (std::ostream &=ExEnv::out0()) const
	similar to print(), but only prins desired accuracies

virtual bool	throw_if_tolerance_exceeded () const
	Overridden Compute member.

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Public Member Functions inherited from sc::Compute
virtual void	obsolete ()
	Marks all results as being out of date. More...

Protected Member Functions
Update Members
Update the various computable results.
virtual void	set_value (double)

virtual void	set_gradient (RefSCVector &)

virtual void	set_hessian (RefSymmSCMatrix &)

virtual void	set_matrixkit (const Ref< SCMatrixKit > &)
	Set the SCMatrixKit that should be used to construct the requisite vectors and matrices.

virtual void	set_dimension (const RefSCDimension &)

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Member Functions inherited from sc::Compute
virtual void	compute ()=0
	Recompute at least the results that have compute true and are not already computed. More...

Protected Attributes
Ref< SCMatrixKit >	matrixkit_
	Used to construct new matrices.

RefSCVector	x_
	The variables.

RefSCDimension	dim_
	The dimension of x_.

AccResultdouble	value_
	The value of the function at x_.

AccResultRefSCVector	gradient_
	The gradient at x_.

AccResultRefSymmSCMatrix	hessian_
	The hessian at x_.

bool	desired_value_accuracy_set_to_default_

bool	desired_gradient_accuracy_set_to_default_

bool	desired_hessian_accuracy_set_to_default_

bool	throw_if_tolerance_exceeded_

Accuracy Setting Members
Set the accuracies with which the various computables have been computed.
virtual void	set_actual_value_accuracy (double)

virtual void	set_actual_gradient_accuracy (double)

virtual void	set_actual_hessian_accuracy (double)

RefSCVector &	get_x_reference ()
	Get read/write access to the coordinates for modification.

void	do_change_coordinates (const Ref< NonlinearTransform > &)
	Change the coordinate system and apply the given transform to intermediates matrices and vectors.

	Function ()

	Function (StateIn &)

	Function (const Function &)

	Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
	The keyval constructor reads the following keywords: More...

virtual	~Function ()

Function &	operator= (const Function &)

Ref< SCMatrixKit >	matrixkit () const
	Return the SCMatrixKit used to construct vectors and matrices.

RefSCDimension	dimension () const
	Return the SCDimension of the problem.

virtual void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

virtual double	value ()
	Return the value of the function.

int	value_needed () const
	Returns nonzero if the current value is not up-to-date.

int	do_value (int)
	If passed a nonzero number, compute the value the next time compute() is called. More...

AccResultdouble &	value_result ()

virtual void	set_desired_value_accuracy (double)
	Set the accuracy to which the value is to be computed.

virtual double	actual_value_accuracy () const
	Return the accuracy with which the value has been computed.

virtual double	desired_value_accuracy () const
	Return the accuracy with which the value is to be computed.

Additional Inherited Members
Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Detailed Description

The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point.

Constructor & Destructor Documentation

◆ Function()

sc::Function::Function	(	const Ref< KeyVal > &	,
		double	funcacc = `DBL_EPSILON`,
		double	gradacc = `DBL_EPSILON`,
		double	hessacc = `DBL_EPSILON`
	)

The keyval constructor reads the following keywords:

matrixkit

Gives a SCMatrixKit object. If it is not specified, a default SCMatrixKit is selected.

value_accuracy

Sets the accuracy to which values are computed. The default is the machine accuracy.

gradient_accuracy

Sets the accuracy to which gradients are computed. The default is the machine accuracy.

hessian_accuracy

Sets the accuracy to which hessians are computed. The default is the machine accuracy.

throw_if_tolerance_exceeded

If this is true, then an exception will be thrown if a result cannot be computed to the desired accuracy. The default is true.

Member Function Documentation

◆ change_coordinates()

virtual Ref<NonlinearTransform> sc::Function::change_coordinates ( )

virtual

An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.

A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data.

Reimplemented in sc::MolecularEnergy.

◆ do_value()

int sc::Function::do_value ( int )

If passed a nonzero number, compute the value the next time compute() is called.

Return a nonzero number if the value was previously to be computed.

◆ gradient_implemented()

virtual int sc::Function::gradient_implemented ( ) const

virtual

Returns: 1 (gradient implemented, analytically or numerically) or 0 (gradient not implemented, default).

Reimplemented in sc::UnionShape, sc::Uncapped5SphereExclusionShape, sc::MolecularEnergy, sc::ReentrantUncappedTorusHoleShape, sc::NonreentrantUncappedTorusHoleShape, sc::UncappedTorusHoleShape, and sc::SphereShape.

◆ hessian_implemented()

virtual int sc::Function::hessian_implemented ( ) const

virtual

Returns: 1 (hessian implemented, analytically or numerically) or 0 (hessian not implemented, default).

Reimplemented in sc::MolecularEnergy.

◆ save_data_state()

virtual void sc::Function::save_data_state ( StateOut & )

virtual

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

Reimplemented in sc::CI, sc::PT2R12, sc::SpinOrbitalPT2R12, sc::PsiRASCI, sc::PsiSCF, sc::SumMolecularEnergy, sc::HCoreWfn, sc::SCF, sc::MBPT2, sc::PsiCC3, sc::PsiCC2, sc::CADFCLHF, sc::PsiRASSCF, sc::PsiCorrWavefunction, sc::PsiCCSD_T, sc::Wavefunction, sc::PsiCCSD, sc::MolecularEnergy, sc::PsiCC3_PT2R12, sc::PsiCC, sc::PsiCCSD_PT2R12T, sc::MBPT2_R12, sc::HSOSSCF, sc::PsiCCSD_PT2R12, sc::UnrestrictedSCF, sc::PsiWavefunction, sc::TCSCF, sc::PsiCC_PT2R12, sc::OSSSCF, sc::DFCLHF, sc::ExtendedHuckelWfn, sc::OneBodyWavefunction, sc::SuperpositionOfAtomicDensities, sc::HSOSKS, sc::TaylorMolecularEnergy, sc::ManyBodyWavefunction, sc::CLSCF, sc::UKS, sc::CLKS, sc::FockBuildCLHF, sc::UHF, sc::OSSHF, sc::TCHF, sc::CLHF, sc::HSOSHF, sc::MP2BasisExtrap, sc::LMP2, and sc::LCorr.

◆ value_implemented()

virtual int sc::Function::value_implemented ( ) const

virtual

Returns: 1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.

Reimplemented in sc::LMP2, sc::SumMolecularEnergy, sc::PT2R12, sc::HCoreWfn, sc::MBPT2, sc::MolcasPT2R12, sc::MBPT2_R12, sc::SuperpositionOfAtomicDensities, sc::ExtendedHuckelWfn, sc::CCR12, sc::SpinOrbitalPT2R12, sc::HSOSKS, sc::UKS, sc::TaylorMolecularEnergy, sc::CLKS, sc::ExternPT2R12, sc::Shape, sc::UHF, sc::OSSHF, sc::TCHF, sc::CI, sc::CLHF, and sc::HSOSHF.

The documentation for this class was generated from the following file:

src/lib/math/optimize/function.h

Public Member Functions

Protected Member Functions

Protected Attributes

Accuracy Setting Members

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Function()

Member Function Documentation

◆ change_coordinates()

◆ do_value()

◆ gradient_implemented()

◆ hessian_implemented()

◆ save_data_state()

◆ value_implemented()